ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol

C13H24O7S — CID 67300112

IUPACethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol
SMILESCC(O)CO.CCOCC.O=S(=O)(O)Oc1ccccc1
InChIInChI=1S/C6H6O4S.C4H10O.C3H8O2/c7-11(8,9)10-6-4-2-1-3-5-6;1-3-5-4-2;1-3(5)2-4/h1-5H,(H,7,8,9);3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyYFBQJAJNOWREJG-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.27
Rot. Bonds5

About ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol

ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol (PubChem CID 67300112) has the molecular formula C13H24O7S and a molecular weight of 324.39 g/mol. Its IUPAC name is ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol.

Molecular Properties

Compound Nameethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol
PubChem CID67300112
Molecular FormulaC13H24O7S
Molecular Weight324.39 g/mol
Exact Mass324.12
IUPAC Nameethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol
SMILESCC(O)CO.CCOCC.O=S(=O)(O)Oc1ccccc1
InChIInChI=1S/C6H6O4S.C4H10O.C3H8O2/c7-11(8,9)10-6-4-2-1-3-5-6;1-3-5-4-2;1-3(5)2-4/h1-5H,(H,7,8,9);3-4H2,1-2H3;3-5H,2H2,1H3
InChIKeyYFBQJAJNOWREJG-UHFFFAOYSA-N
XLogP1.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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CID 68791308
ethoxyethane;phenoxy hydrogen sulfate
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ethane-1,2-diamine;phenyl hydrogen sulfate
CID 70504124
1-ethoxypropan-2-ol;1-phenoxypropan-2-ol
CID 70813597
ethene;ethoxyethane;propane-1,2-diol
CID 87065647
(4-benzylphenyl) hydrogen sulfate
CID 102532776
anthracene-9,10-dione;propane-1,2-diol
CID 174585361
diphenyl carbonate;ethoxyethane
CID 67230205
propane-1,2-diol;sulfuric acid
CID 173459589
propane-1,2-diol;sulfuric acid
CID 87528272
ethyl benzoate;methoxymethane;propane-1,2-diol
CID 70372869
(3-ethylphenyl) hydrogen sulfate
CID 86290012

Frequently Asked Questions

What is the IUPAC name of ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol?
The IUPAC name of ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol (CID 67300112) is ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol.
What is the SMILES notation for ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol?
The canonical SMILES for ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol is CC(O)CO.CCOCC.O=S(=O)(O)Oc1ccccc1.
What is the InChIKey of ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol?
The InChIKey is YFBQJAJNOWREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4S.C4H10O.C3H8O2/c7-11(8,9)10-6-4-2-1-3-5-6;1-3-5-4-2;1-3(5)2-4/h1-5H,(H,7,8,9);3-4H2,1-2H3;3-5H,2H2,1H3.
What are the key properties of ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol?
ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol has a molecular weight of 324.39 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxyethane;phenyl hydrogen sulfate;propane-1,2-diol is sourced from PubChem (CID 67300112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).